(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde

C18H28O2 — CID 57070681

IUPAC(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
SMILESO=CC1(O)CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H28O2/c19-11-18(20)9-8-15-13(10-18)5-7-16-14-3-1-2-12(14)4-6-17(15)16/h11-17,20H,1-10H2/t12-,13?,14+,15-,16-,17+,18?/m0/s1
InChIKeyLZYAZDDHYOPSJE-NPIBWMTFSA-N
MW276.42 g/mol
LogP3.57
Rot. Bonds1

About (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde

(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde (PubChem CID 57070681) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
PubChem CID57070681
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
SMILESO=CC1(O)CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H28O2/c19-11-18(20)9-8-15-13(10-18)5-7-16-14-3-1-2-12(14)4-6-17(15)16/h11-17,20H,1-10H2/t12-,13?,14+,15-,16-,17+,18?/m0/s1
InChIKeyLZYAZDDHYOPSJE-NPIBWMTFSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The IUPAC name of (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde (CID 57070681) is (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde.
What is the SMILES notation for (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The canonical SMILES for (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde is O=CC1(O)CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1.
What is the InChIKey of (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
The InChIKey is LZYAZDDHYOPSJE-NPIBWMTFSA-N. The full InChI is InChI=1S/C18H28O2/c19-11-18(20)9-8-15-13(10-18)5-7-16-14-3-1-2-12(14)4-6-17(15)16/h11-17,20H,1-10H2/t12-,13?,14+,15-,16-,17+,18?/m0/s1.
What are the key properties of (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde?
(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde has a molecular weight of 276.42 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde is sourced from PubChem (CID 57070681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).